Gary Tom

Researcher, Intrepid Labs

PhD student, Vector Institute for Artificial Intelligence

Joined

August 2022

Names

Gary Tom (Preferred)

Emails

****@cs.utoronto.ca (Confirmed)

****@mail.mcgill.ca (Confirmed)

****@intrepidlabs.ai (Confirmed)

Personal Links

Homepage

Career & Education History

Researcher

Intrepid Labs (intrepidlabs.ai)

2025 – Present

PhD student

Vector Institute for Artificial Intelligence (vectorinstitute.ai)

2020 – Present

PhD student

University of Toronto (utoronto.ca)

2020 – 2025

Intern

SandboxAQ (sandboxaq.com)

2023 – 2023

Advisors, Relations & Conflicts

PhD Advisor

Alan Aspuru-Guzik

2020 – 2025

Expertise

Machine learning on chemistry

Present

Generative modeling of small molecules

Present

Probabilistic prediction models for chemistry

Present

Graph learning for chemistry

Present

Bayesian optimization for chemical systems

Present

AI for Science

Present

Publications

Agentic Systems for Sample-Efficient Drug Formulation Design
Michael Craig, Pauric Bannigan, Gary Tom, Yingshan Ma, Remi Piche-Taillefer, Christine Allen, Riley Hickman
- ICML2026-AI4Science Oral
- Readers: Everyone
LLMs as Virtual Instruments for Drug Formulation
Michael Craig, Gary Tom, Pauric Bannigan, Christine Allen, Riley Hickman
- AI4D3 2025 Poster
- Readers: Everyone
Does this smell the same? Learning representations of olfactory mixtures using inductive biases
Gary Tom, Cher Tian Ser, Ella Miray Rajaonson, Stanley Lo, Hyun Suk Park, Brian Lee, Benjamin Manuel Sanchez
- AI4MAT-ICLR-2025 Spotlight
- Readers: Everyone
Dimension Debate: Is 3D a Step Too Far for Optimizing Molecules?
Andres Guzman Cordero, Luca Thiede, Gary Tom, Alan Aspuru-Guzik, Felix Strieth-Kalthoff, Agustinus Kristiadi
- Submitted to ICLR 2025
- Readers: Everyone
From Molecules to Mixtures: Learning Representations of Olfactory Mixture Similarity using Inductive Biases
Gary Tom, Cher Tian Ser, Ella Miray Rajaonson, Stanley Lo, Hyun Suk Park, Brian Lee, Benjamin Manuel Sanchez
- Submitted to ICLR 2025
- Readers: Everyone
Dimension Deficit: Is 3D a Step Too Far for Optimizing Molecules?
Andres Guzman Cordero, Luca Thiede, Gary Tom, Alan Aspuru-Guzik, Felix Strieth-Kalthoff, Agustinus Kristiadi
- AI4Mat-NeurIPS-2024
- Readers: Everyone
Machine Learning Guided AQFEP: A Fast & Efficient Absolute Free Energy Perturbation Solution for Virtual Screening
Jordan Crivelli-Decker, Zane Beckwith, Gary Tom, Ly Le, Sheenam Khuttan, Romelia Salomon-Ferrer, Jackson Beall, Andrea Bortolato
- AI4D3 2023 Poster
- Readers: Everyone
Tartarus: A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
AkshatKumar Nigam, Robert Pollice, Gary Tom, Kjell Jorner, John Willes, Luca Thiede, Anshul Kundaje, Alan Aspuru-Guzik
- NeurIPS 2023 Datasets and Benchmarks Poster
- Readers: Everyone
Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS
Gary Tom, Riley Hickman, Aniket Zinzuwadia, Afshan Mohajeri, Benjamin Manuel Sanchez, Alan Aspuru-Guzik
- 12 May 2023
- OpenReview Archive Direct Upload
- Readers: Everyone
GAUCHE: A Library for Gaussian Processes in Chemistry
Ryan-Rhys Griffiths, Leo Klarner, Henry Moss, Aditya Ravuri, Sang T. Truong, Samuel Don Stanton, Gary Tom, Bojana Ranković, Yuanqi Du, Arian Rokkum Jamasb, Aryan Deshwal, Julius Schwartz, Austin Tripp, Gregory Kell, Simon Frieder, Anthony Bourached, Alex James Chan, Jacob Moss, Chengzhi Guo, Johannes P. Dürholt et al. (7 additional authors not shown)
- 12 May 2023
- OpenReview Archive Direct Upload
- Readers: Everyone

View all 12 publications

Co-Authors

View all 57 co-authors